(4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H41N5O14 — CID 73356779

About (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 73356779) has the molecular formula C31H41N5O14 and a molecular weight of 707.69 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 73356779
• Molecular Formula: C31H41N5O14
• Molecular Weight: 707.69 g/mol
• Exact Mass: 707.27
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CON(CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
• InChI: InChI=1S/C31H41N5O14/c1-9-10-5-6-11(34-13(38)7-36(49-4)30-19(32)26(44)22(40)12(8-37)50-30)21(39)15(10)23(41)16-14(9)24(42)18-20(35(2)3)25(43)17(29(33)47)28(46)31(18,48)27(16)45/h5-6,9,12,14,18-20,22,24,26,30,37,39-42,44,46,48H,7-8,32H2,1-4H3,(H2,33,47)(H,34,38)/t9-,12+,14+,18+,19+,20-,22+,24-,26+,30+,31-/m0/s1
• InChIKey: ZJHSPBYUMKCNTI-ICZJHBKASA-N
• XLogP: -3.94
• TPSA: 319.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.69
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 73356779) is (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CON(CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.

What is the InChIKey of (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is ZJHSPBYUMKCNTI-ICZJHBKASA-N. The full InChI is InChI=1S/C31H41N5O14/c1-9-10-5-6-11(34-13(38)7-36(49-4)30-19(32)26(44)22(40)12(8-37)50-30)21(39)15(10)23(41)16-14(9)24(42)18-20(35(2)3)25(43)17(29(33)47)28(46)31(18,48)27(16)45/h5-6,9,12,14,18-20,22,24,26,30,37,39-42,44,46,48H,7-8,32H2,1-4H3,(H2,33,47)(H,34,38)/t9-,12+,14+,18+,19+,20-,22+,24-,26+,30+,31-/m0/s1.

What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 707.69 g/mol, XLogP of -3.94, 8 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 73356779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).